Chemoinformaics analysis of Angeloylgomisin P
Molecular Weight | 514.571 | nRot | 6 |
Heavy Atom Molecular Weight | 480.299 | nRig | 24 |
Exact Molecular Weight | 514.22 | nRing | 4 |
Solubility: LogS | -5.304 | nHRing | 1 |
Solubility: LogP | 3.668 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 76.649 |
nHD | 1 | BPOL | 47.129 |
QED | 0.437 |
Synth | 4.139 |
Natural Product Likeliness | 2.263 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.691 |
MDCK | 0.0000254 |
BBB | 0.065 |
PPB | 0.799221 |
VDSS | 0.94 |
FU | 0.134647 |
CYP1A2-inh | 0.128 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.893 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.204 |
CYP2d6-sub | 0.728 |
CYP3a4-inh | 0.948 |
CYP3a4-sub | 0.872 |
CL | 4.592 |
T12 | 0.165 |
hERG | 0.074 |
Ames | 0.029 |
ROA | 0.07 |
SkinSen | 0.091 |
Carcinogencity | 0.061 |
EI | 0.235 |
Respiratory | 0.603 |
NR-Aromatase | 0.629 |
Antiviral | Yes |
Prediction | 0.924146 |